#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:57:58 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246833.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246833
loop_
_publ_author_name
'Guo, Yanmin'
'Chang, Rong'
'Fu, Zhen'
'Zhou, Cong-Ying'
'Guo, Zhen'
_publ_section_title
;
 Heterogeneous visible-light promoted dehydrogenative [4 + 2] annulation
 of benzothioamides and alkynes under aerobic conditions
;
_journal_issue                   13
_journal_name_full               'Green Chemistry'
_journal_page_first              5206
_journal_page_last               5212
_journal_paper_doi               10.1039/D3GC01329D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C22 H16 Br N S'
_chemical_formula_sum            'C22 H16 Br N S'
_chemical_formula_weight         406.33
_chemical_melting_point          112
_chemical_name_systematic
(Z)-7-bromo-3-methyl-N,4-diphenyl-1H-isothiochromen-1-imine
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.802(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2654(2)
_cell_length_b                   7.04540(10)
_cell_length_c                   12.4963(3)
_cell_measurement_reflns_used    3048
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.3480
_cell_measurement_theta_min      3.5270
_cell_volume                     902.70(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  44.00   0.50    0.08    --   90.32 -45.00-150.00   50
  2  ω     16.00  41.00   0.50    0.08    --   90.32 -45.00-180.00   50
  3  ω     32.00  79.00   0.50    0.08    --   90.32 -66.00 -13.00   94
  4  ω     14.00  49.00   0.50    0.08    --   90.32 -45.00  60.00   70
  5  ω     17.00  47.00   0.50    0.08    --   90.32 -45.00 150.00   60
  6  ω     80.00 163.00   0.50    0.08    --   90.32  66.00 121.00  166
  7  ω    -67.00  30.00   0.50    0.05    --  -43.09  66.00 121.00  194
  8  ω    -78.00 -23.00   0.50    0.08    --  -88.13  66.00 121.00  110
  9  ω    -49.00 -12.00   0.50    0.08    --  -88.13  45.00  90.00   74
 10  ω    -38.00 -11.00   0.50    0.08    --  -88.13  45.00  60.00   54
 11  ω    -39.00 -14.00   0.50    0.08    --  -88.13  45.00  30.00   50
 12  ω    -35.00 -10.00   0.50    0.08    --  -88.13  30.00  60.00   50
 13  ω    -35.00  -8.00   0.50    0.08    --  -88.13  30.00 -90.00   54
 14  ω    -40.00 -13.00   0.50    0.08    --  -88.13  45.00-120.00   54
 15  ω    -37.00 -11.00   0.50    0.08    --  -88.13  45.00-150.00   52
 16  ω    -34.00  -8.00   0.50    0.08    --  -88.13  30.00-120.00   52
 17  ω    -35.00  -8.00   0.50    0.08    --  -88.13  30.00 -60.00   54
 18  ω    -35.00 -10.00   0.50    0.08    --  -88.13  30.00  90.00   50
 19  ω    -91.00 -15.00   0.50    0.08    --  -88.13 125.00 120.00  152
 20  ω   -106.00 -20.00   0.50    0.05    --  -43.09 -66.00 -13.00  172
 21  ω   -116.00 -82.00   0.50    0.05    --  -43.09-125.00 150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0708102000
_diffrn_orient_matrix_UB_12      0.0975998000
_diffrn_orient_matrix_UB_13      -0.0909000000
_diffrn_orient_matrix_UB_21      0.0687674000
_diffrn_orient_matrix_UB_22      0.1344117000
_diffrn_orient_matrix_UB_23      0.0820807000
_diffrn_orient_matrix_UB_31      0.1132417000
_diffrn_orient_matrix_UB_32      -0.1423633000
_diffrn_orient_matrix_UB_33      0.0150623000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4894
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        65.808
_diffrn_reflns_theta_max         65.808
_diffrn_reflns_theta_min         3.541
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.194
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 and n-hexane'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0578P)²+0.0728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1531
_reflns_number_total             1648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc01329d2.cif
_cod_data_source_block           cr-br-up-0807_auto
_cod_depositor_comments
'Adding full bibliography for 7246831--7246835.cif.'
_cod_database_code               7246833
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: H18A(0.5) H18B(0.5) H18C(0.5)
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C16(H16), C14(H14), C3(H3), C15(H15), C1(H1), C2(H2)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.415
_oxdiff_exptl_absorpt_empirical_full_min 0.803
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.83092(2) 0.750000 0.39683(2) 0.02227(15) Uani 1 2 d S T P . .
S1 S 0.16621(6) 0.750000 0.45618(6) 0.0207(2) Uani 1 2 d S T P . .
N1 N 0.3224(2) 0.750000 0.2949(2) 0.0232(6) Uani 1 2 d S T P . .
C7 C 0.5555(3) 0.750000 0.4128(2) 0.0177(6) Uani 1 2 d S T P . .
H7 H 0.553393 0.750000 0.336754 0.021 Uiso 1 2 calc R U P . .
C6 C 0.4390(3) 0.750000 0.4661(2) 0.0173(6) Uani 1 2 d S T P . .
C11 C 0.4409(3) 0.750000 0.5797(2) 0.0172(6) Uani 1 2 d S T P . .
C9 C 0.6789(3) 0.750000 0.5811(3) 0.0201(6) Uani 1 2 d S T P . .
H9 H 0.760758 0.750000 0.620052 0.024 Uiso 1 2 calc R U P . .
C8 C 0.6732(3) 0.750000 0.4702(2) 0.0189(6) Uani 1 2 d S T P . .
C13 C 0.3375(3) 0.750000 0.7610(2) 0.0198(6) Uani 1 2 d S T P . .
C12 C 0.3230(3) 0.750000 0.6412(2) 0.0184(6) Uani 1 2 d S T P . .
C17 C 0.2010(3) 0.750000 0.5948(2) 0.0179(6) Uani 1 2 d S T P . .
C10 C 0.5645(3) 0.750000 0.6342(2) 0.0208(6) Uani 1 2 d S T P . .
H10 H 0.568931 0.750000 0.710349 0.025 Uiso 1 2 calc R U P . .
C5 C 0.3182(3) 0.750000 0.3969(2) 0.0173(6) Uani 1 2 d S T P . .
C4 C 0.2025(3) 0.750000 0.2319(2) 0.0259(7) Uani 1 2 d S T P . .
C18 C 0.0765(3) 0.750000 0.6527(2) 0.0242(7) Uani 1 2 d S T P . .
H18A H 0.035089 0.625031 0.645629 0.036 Uiso 0.5 1 calc R U P A -1
H18B H 0.017586 0.846921 0.621603 0.036 Uiso 0.5 1 calc R U P A -1
H18C H 0.095574 0.778048 0.728650 0.036 Uiso 0.5 1 calc R U P A -1
C16 C 0.3606(3) 0.750000 0.9851(3) 0.0354(8) Uani 1 2 d S T P . .
H16 H 0.369620 0.749999 1.061103 0.043 Uiso 1 2 calc R U P . .
C14 C 0.3421(3) 0.9181(4) 0.81826(19) 0.0352(6) Uani 1 1 d . . . . .
H14 H 0.337079 1.035469 0.780868 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1453(2) 0.5808(4) 0.19930(19) 0.0364(6) Uani 1 1 d . . . . .
H3 H 0.185019 0.463696 0.219974 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3539(3) 0.9183(4) 0.9292(2) 0.0417(7) Uani 1 1 d . . . . .
H15 H 0.357415 1.035418 0.966922 0.050 Uiso 1 1 calc R U . . .
C1 C -0.0279(3) 0.750000 0.1055(3) 0.0484(11) Uani 1 2 d S T P . .
H1 H -0.107332 0.750001 0.063176 0.058 Uiso 1 2 calc R U P . .
C2 C 0.0295(3) 0.5813(5) 0.1361(2) 0.0477(8) Uani 1 1 d . . . . .
H2 H -0.009730 0.464600 0.114244 0.057 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -4 -1 0.0838
1 4 3 0.0711
-4 4 1 0.0742
-6 2 -2 0.0762
-3 -3 -4 0.0757
4 -4 1 0.0865
-2 4 -1 0.0612
4 4 -1 0.0826
4 -4 -1 0.0803
5 0 5 0.0983
2 3 6 0.0739
-1 4 4 0.0693
-5 3 -1 0.0778
-6 2 -3 0.0766
-3 -3 -6 0.0549
5 -3 2 0.0850
-1 -2 7 0.0449
-5 2 4 0.0878
-1 2 -7 0.0362
1 2 -7 0.0368
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 S1 C5 105.95(13) . . ?
C5 N1 C4 118.7(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C7 C6 C11 120.4(3) . . ?
C7 C6 C5 115.8(3) . . ?
C11 C6 C5 123.8(2) . . ?
C6 C11 C12 123.6(3) . . ?
C10 C11 C6 116.9(3) . . ?
C10 C11 C12 119.5(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.1(3) . . ?
C7 C8 Br1 119.8(2) . . ?
C7 C8 C9 121.0(3) . . ?
C9 C8 Br1 119.2(2) . . ?
C14 C13 C12 121.11(14) . . ?
C14 C13 C12 121.11(14) 4_575 . ?
C14 C13 C14 117.7(3) . 4_575 ?
C11 C12 C13 118.7(2) . . ?
C17 C12 C11 123.1(3) . . ?
C17 C12 C13 118.2(3) . . ?
C12 C17 S1 124.2(2) . . ?
C12 C17 C18 125.9(3) . . ?
C18 C17 S1 109.9(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.3(3) . . ?
C9 C10 H10 118.8 . . ?
N1 C5 S1 119.6(2) . . ?
N1 C5 C6 121.0(2) . . ?
C6 C5 S1 119.3(2) . . ?
C3 C4 N1 120.32(15) 4_575 . ?
C3 C4 N1 120.32(15) . . ?
C3 C4 C3 119.3(3) 4_575 . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 H16 120.5 4_575 . ?
C15 C16 C15 119.0(3) . 4_575 ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C2 C1 H1 120.0 . . ?
C2 C1 H1 120.0 4_575 . ?
C2 C1 C2 119.9(3) . 4_575 ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C8 1.899(3) . ?
S1 C17 1.752(3) . ?
S1 C5 1.760(3) . ?
N1 C5 1.277(4) . ?
N1 C4 1.429(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.397(4) . ?
C7 C8 1.374(4) . ?
C6 C11 1.419(4) . ?
C6 C5 1.476(4) . ?
C11 C12 1.465(4) . ?
C11 C10 1.410(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(5) . ?
C9 C10 1.378(4) . ?
C13 C12 1.497(4) . ?
C13 C14 1.383(3) 4_575 ?
C13 C14 1.383(3) . ?
C12 C17 1.355(4) . ?
C17 C18 1.498(4) . ?
C10 H10 0.9500 . ?
C4 C3 1.382(3) 4_575 ?
C4 C3 1.382(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.376(3) 4_575 ?
C16 C15 1.376(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.394(3) . ?
C15 H15 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.373(4) 4_575 ?
C1 C2 1.373(4) . ?
C2 H2 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C3 C2 -178.8(2) . . . . ?
C7 C6 C11 C12 180.000(1) . . . . ?
C7 C6 C11 C10 0.000(1) . . . . ?
C7 C6 C5 S1 180.000(0) . . . . ?
C7 C6 C5 N1 0.000(0) . . . . ?
C6 C7 C8 Br1 180.000(0) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
C6 C11 C12 C13 180.000(1) . . . . ?
C6 C11 C12 C17 0.000(1) . . . . ?
C6 C11 C10 C9 0.000(1) . . . . ?
C11 C6 C5 S1 0.000(1) . . . . ?
C11 C6 C5 N1 180.000(0) . . . . ?
C11 C12 C17 S1 0.000(1) . . . . ?
C11 C12 C17 C18 180.000(1) . . . . ?
C8 C7 C6 C11 0.000(1) . . . . ?
C8 C7 C6 C5 180.000(0) . . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C13 C12 C17 S1 180.000(1) . . . . ?
C13 C12 C17 C18 0.000(1) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C12 C11 C10 C9 180.000(1) . . . . ?
C12 C13 C14 C15 179.2(2) . . . . ?
C17 S1 C5 N1 180.000(0) . . . . ?
C17 S1 C5 C6 0.000(0) . . . . ?
C10 C11 C12 C13 0.000(1) . . . . ?
C10 C11 C12 C17 180.000(1) . . . . ?
C10 C9 C8 Br1 180.000(1) . . . . ?
C10 C9 C8 C7 0.000(1) . . . . ?
C5 S1 C17 C12 0.000(1) . . . . ?
C5 S1 C17 C18 180.000(0) . . . . ?
C5 N1 C4 C3 -91.3(2) . . . . ?
C5 N1 C4 C3 91.3(2) . . . 4_575 ?
C5 C6 C11 C12 0.000(1) . . . . ?
C5 C6 C11 C10 180.000(1) . . . . ?
C4 N1 C5 S1 0.000(0) . . . . ?
C4 N1 C5 C6 180.000(0) . . . . ?
C4 C3 C2 C1 0.4(4) . . . . ?
C14 C13 C12 C11 -91.1(2) 4_575 . . . ?
C14 C13 C12 C11 91.1(2) . . . . ?
C14 C13 C12 C17 88.9(2) 4_575 . . . ?
C14 C13 C12 C17 -88.9(2) . . . . ?
C14 C13 C14 C15 1.4(5) 4_575 . . . ?
C3 C4 C3 C2 -1.4(5) 4_575 . . . ?
C15 C16 C15 C14 -0.7(5) 4_575 . . . ?
C2 C1 C2 C3 0.7(5) 4_575 . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.4843 -3.8930 -0.5877 -0.0798 -0.3319 0.9399
0.6637 4.2476 2.8368 0.2037 0.8494 -0.4868
-3.5822 3.8532 0.5161 0.0755 0.3139 -0.9464
-5.7368 2.0548 -1.6061 -0.0597 -0.2502 -0.9664
-3.4973 -3.2297 -3.6283 -0.2330 -0.9724 0.0091
3.7985 -3.6967 0.9799 -0.1809 -0.1552 0.9712
-1.8704 4.3184 -1.2782 0.4052 0.3469 -0.8458
3.9853 3.6070 -1.3562 0.7575 0.6476 -0.0826
3.7525 -3.7231 -1.3812 0.0279 -0.3558 0.9342
5.3345 -0.2341 4.5211 -0.0561 0.7065 0.7055
2.1849 2.8456 5.6224 -0.0786 0.9942 -0.0730
-0.8196 3.8754 4.2270 -0.0640 0.8115 -0.5809
-5.1862 2.7527 -1.1584 0.0067 -0.0817 -0.9966
-5.5751 1.8524 -2.6640 0.0282 -0.3531 -0.9352
-2.5971 -2.6107 -5.6938 0.0789 -0.9969 -0.0082
4.6220 -3.0897 1.7620 -0.1344 0.0472 0.9898
-0.6013 -1.8562 7.4072 -0.8971 0.3171 0.3077
-5.2544 1.6217 4.3908 -0.6129 0.2170 -0.7598
-0.8126 2.4425 -6.7328 0.7929 -0.2802 -0.5412
0.6455 1.8356 -7.4206 0.8994 -0.3180 -0.3000
